CID 697903

612042-13-4

Structural Information

Molecular Formula

C₁₀H₁₀F₃NO₄S

SMILES

C1=CC(=CC(=C1)S(=O)(=O)NCCC(=O)O)C(F)(F)F

InChI

InChI=1S/C10H10F3NO4S/c11-10(12,13)7-2-1-3-8(6-7)19(17,18)14-5-4-9(15)16/h1-3,6,14H,4-5H2,(H,15,16)

InChIKey

XNOHFTISYMPZGD-UHFFFAOYSA-N

Compound name

3-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 297.02826 Da
Monoisotopic Mass: 1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	298.035536	157.5
[M+Na]+	320.017478	164.8
[M-H]-	296.020984	155.8
[M+NH4]+	315.062083	171.8
[M+K]+	335.991418	161.0
[M+H-H2O]+	280.025520	149.0
[M+HCOO]-	342.026461	169.9
[M+CH3COO]-	356.042111	196.5
[M+Na-2H]-	318.002926	160.6
[M]+	297.02771142	155.9
[M]-	297.02880858	155.9

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.